ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:16:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.35 0.02 0.40 1 2 3 1 1.000 0.000 0.000 0.000 -6.493 2.471 41.409 11.031 S S S P S S P S 1 2 1 3 1.00 0.00 0.00 0.00 -6.4931 2.4706 11.0309 41.4090 1 H -0.0000 1.0000 0.0000 0.0000 0.0000 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:16:05 Hydrogen (TZP) DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 0.46 0.02 0.51 1 2 3 1 2 3 1 2.000 0.000 0.000 4.000 0.000 0.000 0.000 -24.020 24.654 804.880 -9.089 9.585 104.336 29.005 S S S P P P D S P P S D P S 1 1 2 2 1 3 3 2.00 4.00 0.00 0.00 0.00 0.00 0.00 -24.0201 -9.0888 9.5852 24.6539 29.0045 104.3364 804.8804 1 O -0.0000 2.0000 4.0000 0.0000 0.0000 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 0 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:16:06 Hydrogen (TZP) kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 kimik2200 DFT PBEc PBEx PW92 == Not Default == Restricted Point Charge Nuclei Frozen Orbital(s) 1.34 0.03 1.41 1 2 3 4 5 6 1 2 3 4 1 2 3 1 2 3 2.000 2.000 0.000 0.000 0.000 0.000 6.000 0.000 0.000 0.000 4.000 0.000 0.000 14.000 0.000 0.000 -78.652 -5.688 1.231 15.256 90.545 82874.614 -43.195 -0.500 20.662 126.921 -4.498 4.055 33.318 -33.668 62.370 473.510 S S S S S S P P P P D D D F F F S P F S D P S D S P D F S P F S 1 1 1 2 1 2 3 2 4 3 3 2 5 4 3 6 2.00 6.00 14.00 2.00 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -78.6522 -43.1946 -33.6680 -5.6882 -4.4976 -0.5002 1.2309 4.0549 15.2562 20.6620 33.3183 62.3697 90.5446 126.9207 473.5096 82874.6143 1 W -0.0000 4.0000 6.0000 4.0000 14.0000 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 0 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 15:16:06 Nodes: 1 Procs: 1 Mar08-2024 15:16:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 ADF 2019 2019-04-25 x86_64_linux_intel / intelmpi Mar08-2024 15:16:09 Hydrogen (TZP) GEOMETRY OPTIMIZATION DFT PBEc PBEx TZP TZP TZP 247.83760000000004 AuxInfo=1/1/N:5;2;3;4;1/rA:6nWO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.6457,1.3517,-.0185;-.2979,2.3908,1.05;1.7427,.349,.9353;-.432,.2947,-.9353;1.6507,2.5351,-1.2052;2.2507,2.0624,-1.8174;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 PW92 == Not Default == Restricted Restricted Point Charge Nuclei Frozen Orbital(s) 3 1 1.93000 78.39000 conjugate-gradient 1000 1.0E-08 0.00000 t21.W ADF 2019 Mar08-2024 15:16:07 1 1 Tungsten TZP 4d t21.O ADF 2019 Mar08-2024 15:16:06 1 1 Oxygen TZP 1s t21.H ADF 2019 Mar08-2024 15:16:05 1 1 Hydrogen TZP 1 1 -1.80158646 0.01368186 0.00100000 F 0.00701114 0.00066667 F 0.01368186 0.00701114 0.00581938 0.01000000 T 0.00282180 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:5;2;3;4;1/rA:6nWO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.6515,1.3555,-.021;-.3011,2.3903,1.0519;1.7414,.3451,.9407;-.4322,.2949,-.9357;1.651,2.5333,-1.2053;2.2494,2.0646,-1.8216;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 2 2 -1.80174199 0.00582012 0.00100000 F 0.00246697 0.00066667 F 0.00582012 0.00246697 0.00443491 0.01000000 T 0.00205438 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:5;2;3;4;1/rA:6nWO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.6542,1.357,-.0212;-.3013,2.3904,1.0516;1.7399,.3439,.9433;-.4299,.2967,-.9367;1.6496,2.5288,-1.203;2.2475,2.0669,-1.8249;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 3 3 -1.80178165 0.00254955 0.00100000 F 0.00084256 0.00066667 F 0.00254955 0.00084256 0.00444782 0.01000000 T 0.00186262 0.00666667 T Cartesian 247.83760000000004 AuxInfo=1/1/N:5;2;3;4;1/rA:6nWO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.6542,1.3563,-.0203;-.3006,2.3919,1.0507;1.7392,.3433,.9449;-.4288,.2971,-.9376;1.6489,2.5244,-1.2006;2.2471,2.0708,-1.8282;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 4 4 CONVERGED -1.80180008 0.00078444 0.00100000 T 0.00036002 0.00066667 T 0.00078444 0.00036002 0.00396405 0.01000000 T 0.00150745 0.00666667 T NOSYM -1 W O O O O H 183.95093200 15.99491400 15.99491400 15.99491400 15.99491400 1.00782500 109.27 19.39 136.79 0.559511 104.601 212.375 213.732 265.193 303.861 307.535 616.071 736.612 841.019 845.671 920.869 3657.985 W O O O O H 0.002 -0.000 0.001 -0.008 -0.001 -0.007 0.011 -0.004 -0.024 -0.026 0.007 0.015 -0.043 -0.003 -0.039 0.740 0.052 0.667 0.037 -0.052 -0.016 0.141 0.220 -0.214 -0.154 -0.065 0.205 -0.130 0.035 0.073 -0.277 0.356 0.122 -0.143 0.741 -0.023 0.055 0.019 0.063 -0.171 -0.081 -0.032 -0.211 -0.250 0.102 0.166 0.254 -0.304 -0.402 -0.131 -0.472 -0.314 -0.231 -0.317 0.059 0.059 -0.072 -0.176 -0.494 0.226 -0.440 -0.142 0.250 -0.180 -0.146 0.476 0.105 0.089 -0.109 0.112 0.182 -0.166 -0.043 -0.006 -0.040 0.510 -0.010 0.452 -0.200 0.233 0.334 0.238 -0.141 -0.278 -0.074 -0.011 -0.070 0.299 0.016 0.267 0.024 -0.056 -0.018 -0.103 -0.272 0.018 0.236 0.483 0.349 -0.444 0.508 -0.144 0.032 -0.064 -0.016 -0.052 -0.103 -0.069 0.044 0.050 -0.052 -0.031 -0.004 0.036 -0.011 -0.017 0.021 -0.021 -0.019 0.014 -0.430 -0.560 0.515 -0.135 0.440 0.111 0.004 0.006 -0.004 0.025 -0.025 -0.028 0.002 -0.014 0.014 -0.013 -0.013 0.000 -0.037 0.043 0.038 -0.305 -0.858 0.404 0.075 0.008 0.071 0.002 -0.033 -0.057 -0.404 0.363 -0.371 -0.453 -0.424 -0.376 -0.001 -0.002 -0.006 -0.099 0.030 -0.120 0.040 -0.071 -0.034 -0.342 0.372 0.380 -0.239 0.236 -0.190 0.161 0.195 0.159 -0.024 0.042 0.024 -0.198 -0.507 0.236 -0.025 -0.023 0.030 0.324 -0.339 -0.364 -0.337 0.325 -0.314 0.346 0.336 0.279 -0.043 -0.063 0.052 -0.005 0.094 -0.001 -0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 -0.039 0.027 0.041 0.615 -0.446 -0.647 104.601073 212.374635 213.731879 265.193247 303.860988 307.534905 616.071380 736.611611 841.019239 845.671040 920.869341 3657.984680 8718.613522 184.815755 305.011689 767.350986 11.425350 110.127059 2079.153630 387.006976 2266.251971 2419.699834 219.328804 229.432002 228.592320 9.838292 16.340444 51.007564 0.870207 8.489195 321.067011 71.455461 477.740650 512.909831 50.625783 210.365224 1.000000 298.150000 477.7482 531.2895 538.0277 1 NOSYM 298.15 42.437 26.415 12.966 81.818 0.889 0.889 15.119 16.897 2.981 2.981 14.045 20.007 247.83760000000004 AuxInfo=1/1/N:5;2;3;4;1/rA:6nWO1O1O1OH/rB:s1;s1;s1;s1;s5;/rC:.6542,1.3563,-.0203;-.3006,2.3919,1.0507;1.7392,.3433,.9449;-.4288,.2971,-.9376;1.6489,2.5244,-1.2006;2.2471,2.0708,-1.8282;/R:/0/N:5,2,3,4,1/E:(2,3,4)/CRV:2.1,3.1,4.1 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 -9.100 -9.056 -8.976 -8.448 -8.000 -7.280 -7.168 -6.547 -6.479 -6.166 -1.272 -1.029 -0.685 0.197 0.700 0.876 0.991 4.280 4.675 4.795 A A A A A A A A A A A A A A A A A A A A 0.00000000006170 0.00003246281553 0.00004946685741 1 2 3 4 5 6 74 8 8 8 8 1 0.654163 1.356312 -0.020264 -0.300626 2.391865 1.050730 1.739216 0.343257 0.944920 -0.428843 0.297079 -0.937572 1.648942 2.524402 -1.200610 2.247054 2.070767 -1.828204 1 3 -3 0.654163 1.356312 -0.020264 Rho 0.4361418E+07 3,-3 2 3 -3 -0.300626 2.391865 1.050730 Rho 0.3192017E+03 3,-3 3 3 -3 1.739216 0.343257 0.944920 Rho 0.3191940E+03 3,-3 4 3 -3 -0.428843 0.297079 -0.937572 Rho 0.3191927E+03 3,-3 5 3 -3 1.648942 2.524402 -1.200610 Rho 0.3186603E+03 3,-3 6 3 -3 2.247054 2.070767 -1.828204 Rho 0.4634451E+00 3,-3 7 3 -1 1.238471 0.808028 0.502191 Rho 0.2234660E+00 |GRAD(Rho)| 0.1319541E-10 GRAD(Rho)x 0.8100844E-11 GRAD(Rho)y -0.7540259E-11 GRAD(Rho)z 0.7186075E-11 Laplacian 0.8184977E+00 (-1/4)Del**2(Rho)) -0.2046244E+00 Diamond 0.2656965E+01 Metallicity 0.6928111E+01 Ellipticity 0.1066895E-01 Gb(Abramov) 0.3726930E+00 Vb(Abramov) -0.5407617E+00 Hb(Abramov) -0.1680686E+00 Ex_ueg -0.1001537E+00 Ec_ueg -0.1330366E-01 Delta_ex -0.9707450E-01 Delta_ec 0.1846608E-01 Delta_et -0.2550136E+00 Pxc 0.7528283E+01 Qxc -0.5256908E+01 3,-1 8 3 -1 1.193070 1.952227 -0.657067 Rho 0.1449059E+00 |GRAD(Rho)| 0.2031110E-15 GRAD(Rho)x 0.1479800E-15 GRAD(Rho)y 0.8454066E-16 GRAD(Rho)z -0.1104938E-15 Laplacian 0.5681507E+00 (-1/4)Del**2(Rho)) -0.1420377E+00 Diamond 0.1118557E+01 Metallicity 0.4848713E+01 Ellipticity 0.9706199E-01 Gb(Abramov) 0.2094751E+00 Vb(Abramov) -0.2769125E+00 Hb(Abramov) -0.6743742E-01 Ex_ueg -0.5621254E-01 Ec_ueg -0.8118220E-02 Delta_ex -0.6064527E-01 Delta_ec 0.1479970E-01 Delta_et -0.1966204E+00 Pxc 0.6924244E+01 Qxc -0.4097737E+01 3,-1 9 3 -1 0.068381 0.783145 -0.513869 Rho 0.2233002E+00 |GRAD(Rho)| 0.2176597E-15 GRAD(Rho)x -0.2271404E-16 GRAD(Rho)y 0.8706143E-16 GRAD(Rho)z 0.1981922E-15 Laplacian 0.8176246E+00 (-1/4)Del**2(Rho)) -0.2044062E+00 Diamond 0.2651260E+01 Metallicity 0.6926934E+01 Ellipticity 0.1058762E-01 Gb(Abramov) 0.3722554E+00 Vb(Abramov) -0.5401047E+00 Hb(Abramov) -0.1678493E+00 Ex_ueg -0.1000546E+00 Ec_ueg -0.1329235E-01 Delta_ex -0.9694937E-01 Delta_ec 0.1844507E-01 Delta_et -0.2546923E+00 Pxc 0.7527235E+01 Qxc -0.5256114E+01 3,-1 10 3 -1 2.110468 2.170574 -1.684646 Rho 0.3336816E+00 |GRAD(Rho)| 0.1145418E-14 GRAD(Rho)x -0.9350003E-15 GRAD(Rho)y -0.8538727E-16 GRAD(Rho)z 0.6560994E-15 Laplacian -0.1709245E+01 (-1/4)Del**2(Rho)) 0.4273111E+00 Diamond 0.6282360E+01 Metallicity -0.6471864E+01 Ellipticity 0.2103676E-02 Gb(Abramov) 0.1760425E+00 Vb(Abramov) -0.7793961E+00 Hb(Abramov) -0.6033536E+00 Ex_ueg -0.1709338E+00 Ec_ueg -0.2115638E-01 Delta_ex 0.1730250E+00 Delta_ec 0.5964450E-01 Delta_et -0.1440306E+01 Pxc 0.8079542E+01 Qxc 0.2900938E+01 3,-1 11 3 -1 0.137201 1.912997 0.559726 Rho 0.2240482E+00 |GRAD(Rho)| 0.4966816E-15 GRAD(Rho)x 0.2997819E-15 GRAD(Rho)y -0.3446137E-15 GRAD(Rho)z -0.1951022E-15 Laplacian 0.8180517E+00 (-1/4)Del**2(Rho)) -0.2045129E+00 Diamond 0.2656057E+01 Metallicity 0.6962015E+01 Ellipticity 0.1650672E-01 Gb(Abramov) 0.3736456E+00 Vb(Abramov) -0.5427783E+00 Hb(Abramov) -0.1691327E+00 Ex_ueg -0.1005018E+00 Ec_ueg -0.1334339E-01 Delta_ex -0.9704161E-01 Delta_ec 0.1836114E-01 Delta_et -0.2532712E+00 Pxc 0.7531954E+01 Qxc -0.5285162E+01 3,-1 1 2 3 4 5 11 7 9 8 10 1 1 1 1 5 2 3 4 5 6 1.769469 1.770650 1.770969 1.935779 0.978466 1.769568 1.770699 1.771017 1.936894 0.978631 23 23 22 23 17 1 2 3 4 5 6 W O O O O H 2.2010 -0.8937 -0.9008 -0.9013 -0.8379 0.3327 2.1254 1.9544 1.9531 1.9530 1.8818 0.5684 6.2008 4.9079 4.9164 4.9171 4.9245 0.0989 3.4473 0.0315 0.0313 0.0313 0.0316 0.0000 14.0255 0.0000 0.0000 0.0000 0.0000 0.0000 1 2 3 4 5 6 W O O O O H 2.347407 -0.940911 -0.950095 -0.951024 -0.611925 0.106549 1.897319 -0.820958 -0.844166 -0.844062 -0.797979 0.409846 1.529535 -0.700602 -0.751875 -0.745724 -0.691121 0.359788 -0.06278491 -5.26662649 -3.35564420 6.24512967 4.78813420 2.36552964 -8.81934570 -9.01431346 -6.83444034 4.22617926 -32.2435 44.5137 -16.0605 -42.4007 -2.8383 -49.0295 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 0 Mar08-2024 15:16:05 Nodes: 1 Procs: 1 Mar08-2024 15:16:06 Nodes: 1 Procs: 1 Oxygen (TZP, 1s frozen) 0 Mar08-2024 15:16:06 Nodes: 1 Procs: 1 Mar08-2024 15:16:07 Nodes: 1 Procs: 1 Tungsten (TZP, 4d frozen) 0 Mar08-2024 15:16:09 Nodes: 1 Procs: 24 *** (NO TITLE) *** -1 -1.80158646 -1.80174199 -1.80178165 -1.80180008 GEOMETRY CONVERGED